3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea

C23H22ClF2N5O2 — CID 70858850

IUPAC3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea
SMILESCCN(NC(=O)c1cncc(C)c1)C(=O)N[C@H](C)c1ncc(-c2cccc(F)c2Cl)cc1F
InChIInChI=1S/C23H22ClF2N5O2/c1-4-31(30-22(32)16-8-13(2)10-27-11-16)23(33)29-14(3)21-19(26)9-15(12-28-21)17-6-5-7-18(25)20(17)24/h5-12,14H,4H2,1-3H3,(H,29,33)(H,30,32)/t14-/m1/s1
InChIKeyORHBECYMPXFGKA-CQSZACIVSA-N
MW473.91 g/mol
LogP4.82
Rot. Bonds5

About 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea

3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea (PubChem CID 70858850) has the molecular formula C23H22ClF2N5O2 and a molecular weight of 473.91 g/mol. Its IUPAC name is 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea.

Molecular Properties

Compound Name3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea
PubChem CID70858850
Molecular FormulaC23H22ClF2N5O2
Molecular Weight473.91 g/mol
Exact Mass473.14
IUPAC Name3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea
SMILESCCN(NC(=O)c1cncc(C)c1)C(=O)N[C@H](C)c1ncc(-c2cccc(F)c2Cl)cc1F
InChIInChI=1S/C23H22ClF2N5O2/c1-4-31(30-22(32)16-8-13(2)10-27-11-16)23(33)29-14(3)21-19(26)9-15(12-28-21)17-6-5-7-18(25)20(17)24/h5-12,14H,4H2,1-3H3,(H,29,33)(H,30,32)/t14-/m1/s1
InChIKeyORHBECYMPXFGKA-CQSZACIVSA-N
XLogP4.82
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-[5-(5-chloro-3-fluoro-2-pyrazol-1-ylphenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(2,2,2-trifluoroacetyl)amino]urea
CID 89039206
3-[1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-1-methylurea
CID 90747098
N-[2-(2-chlorophenyl)ethyl]-5-methylpyridine-3-carboxamide
CID 11608789
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-5-methylpyridine-3-carboxamide
CID 111478300
1-[(1R)-1-[5-(2,5-dichloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-3-[(2-methoxyacetyl)amino]urea
CID 70858835
N-[3-[4-(2-fluorophenyl)phenyl]propyl]-5-methylpyridine-3-carboxamide
CID 138674657
3-[[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-2-pyridinyl]methyl]-1-ethyl-1-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]urea
CID 89039167
1-ethyl-3-[1-[2-fluoro-4-[3-fluoro-2-(trifluoromethyl)phenyl]phenyl]ethyl]-1-[(2-methylpyrimidin-5-yl)methylamino]urea
CID 91606576
3-[1-[5-[3,5-dichloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-(3,3-difluorobut-1-en-2-yloxy)-1-ethylurea
CID 90706567
1-[(1R)-1-[5-[3-chloro-2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3-[(2,2,2-trifluoroacetyl)amino]urea
CID 89039135
N-[3-[[(1R)-1-[5-[3-chloro-2-(2,2-difluoroethoxy)phenyl]-3-fluoro-2-pyridinyl]ethyl]carbamoyl]oxetan-3-yl]-3-methyl-1,2-oxazole-5-carboxamide
CID 57382796
N-(1-iodo-3-methylbutan-2-yl)-5-methylpyridine-3-carboxamide
CID 107859937

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea?
The IUPAC name of 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea (CID 70858850) is 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea.
What is the SMILES notation for 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea?
The canonical SMILES for 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea is CCN(NC(=O)c1cncc(C)c1)C(=O)N[C@H](C)c1ncc(-c2cccc(F)c2Cl)cc1F.
What is the InChIKey of 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea?
The InChIKey is ORHBECYMPXFGKA-CQSZACIVSA-N. The full InChI is InChI=1S/C23H22ClF2N5O2/c1-4-31(30-22(32)16-8-13(2)10-27-11-16)23(33)29-14(3)21-19(26)9-15(12-28-21)17-6-5-7-18(25)20(17)24/h5-12,14H,4H2,1-3H3,(H,29,33)(H,30,32)/t14-/m1/s1.
What are the key properties of 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea?
3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea has a molecular weight of 473.91 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[5-(2-chloro-3-fluorophenyl)-3-fluoro-2-pyridinyl]ethyl]-1-ethyl-1-[(5-methylpyridine-3-carbonyl)amino]urea is sourced from PubChem (CID 70858850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).